Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations-Reference-Cited by-同舟云学术

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Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations

Published:2010-08 Issue:1-3 Volume:496 Page:14-19
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Yoshikawa Takehiro,Sugawara Shuichi,Takayanagi Toshiyuki,Shiga Motoyuki,Tachikawa Masanori

Funder

Grant-in-Aid for Scientific Research of the Ministry of Education, Culture, Sports, Science, and Technology of Japan

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference34 articles.

1. Multidimensional quantum dynamics and infrared spectroscopy of hydrogen bonds

2. Hydrogen-Transfer Reactions,2007

3. Porphyrin Isomers: Geometry, Tautomerism, Geometrical Isomerism, and Stability

4. The Force Field of Porphycene: A Theoretical and Experimental Approach

5. Theoretical study of the NH tautomerism in free base porphyrin

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1. Probing tautomerization configurations of porphycene by non-resonant Raman images;Chemical Physics Letters;2024-06

2. Concerted versus stepwise mechanisms of cyclic proton transfer: Experiments, simulations, and current challenges;Chinese Physics B;2023-01-01

3. Influence of low frequency modes on dynamical concertedness in double proton transfer dynamics;Communications in Nonlinear Science and Numerical Simulation;2022-06

4. Determination of concerted or stepwise mechanism of hydrogen tunneling from isotope effects: Departure between experiment and theory;The Journal of Chemical Physics;2022-03-28

5. SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction;Journal of Chemical Theory and Computation;2019-08-16

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